2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 579038
• Molecular Formular: C17H30N6O
• Molecular Mass: 334.4597
• Monoisotopic Mass: 334.24810961
• SMILES: n1c(N2CC(N(CC2)CC(C)C)CCO)cc(nc1N)NC1CC1
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C17H30N6O/c1-12(2)10-22-6-7-23(11-14(22)5-8-24)16-9-15(19-13-3-4-13)20-17(18)21-16/h9,12-14,24H,3-8,10-11H2,1-2H3,(H3,18,19,20,21)
• InChIKey: HABQOMHCHBXUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• Synonyms: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-isobutylpiperazin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.890398
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.016137
• LogD (pH = 7.4): 0.5439407
• Log P: 1.6559447
• Molar Refractivity: 100.4515 cm^3
• Polarizability: 36.583916 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.06
• LOG S: -2.39
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7